Information card for entry 7231873

Structure parameters

• Formula: C22 H15 Br Cl2 F3 N5 O S2
• Calculated formula: C22 H15 Br Cl2 F3 N5 O S2
• Title of publication: Design, synthesis and fungicidal activity of isothiazole‒thiazole derivatives
• Authors of publication: Wu, Qi-Fan; Zhao, Bin; Fan, Zhi-Jin; Zhao, Jia-Bao; Guo, Xiao-Feng; Yang, Dong-Yan; Zhang, Nai-Lou; Yu, Bin; Kalinina, Tatiana; Glukhareva, Tatiana
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 69
• Pages of publication: 39593
• a: 19.53 ± 0.002 Å
• b: 6.034 ± 0.0005 Å
• c: 21.523 ± 0.002 Å
• α: 90°
• β: 105.189 ± 0.002°
• γ: 90°
• Cell volume: 2447.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No